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89-16-7

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Basic Information
CAS No.: 89-16-7
Name: bis(8-methylnonyl) phthalate
Article Data: 5
Molecular Structure:
Molecular Structure of 89-16-7 (bis(8-methylnonyl) phthalate)
Formula: C28H46O4
Molecular Weight: 446.671
Synonyms: 1,2-Benzenedicarboxylicacid, bis(8-methylnonyl) ester (9CI);Phthalic acid, bis(8-methylnonyl) ester (8CI);
EINECS: 201-884-2
Density: 0.964g/cm3
Melting Point: -50oC
Boiling Point: 425.8 °C at 760 mmHg
Flash Point: 227.6 °C
PSA: 52.60000
LogP: 7.99340
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Specification

The 1,2-Benzenedicarboxylicacid, 1,2-bis(8-methylnonyl) ester, with CAS registry number 89-16-7, has the systematic name of bis(8-methylnonyl) benzene-1,2-dicarboxylate. Besides this, it is also called 1,2-Benzenedicarboxylic acid diisodecyl ester. And the chemical formula of this chemical is C28H46O4. What's more, its EINECS is 201-884-2.

Physical properties of 1,2-Benzenedicarboxylicacid, 1,2-bis(8-methylnonyl) ester: (1)ACD/LogP: 10.83; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.83; (4)ACD/LogD (pH 7.4): 10.83; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 133.1 cm3; (15)Molar Volume: 463 cm3; (16)Polarizability: 52.76×10-24cm3; (17)Surface Tension: 35.1 dyne/cm; (18)Density: 0.964 g/cm3; (19)Flash Point: 227.6 °C; (20)Enthalpy of Vaporization: 68.05 kJ/mol; (21)Boiling Point: 425.8 °C at 760 mmHg; (22)Vapour Pressure: 1.86E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCC(C)C)c1ccccc1C(=O)OCCCCCCCC(C)C
(2)InChI: InChI=1/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
(3)InChIKey: ZVFDTKUVRCTHQE-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
(5)Std. InChIKey: ZVFDTKUVRCTHQE-UHFFFAOYSA-N